GENERAL INFO
| Title: | /Catalytic_turnover/Deprotonation_at_C7 F-TMP(H) |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/486467 |
| Program: | Orca 6.0.1 - RELEASE |
| Author: | Le Roch, Mikaël: Tortajada Navarro, Andreu |
| Formula: | C28H57LiN4 |
| Calculation type: | Geometry optimization Minimum |
| Method: | DFT ( wB97X-D3 ) |
JOB |
MOLECULAR INFO
| Multiplicity | 1 |
| Charge | 0 |
Bond distances
| Atom1 | Atom2 | Distance |
|---|---|---|
| C1 | H30 | 1.093543 |
| C1 | H31 | 1.093826 |
| C1 | H32 | 1.089564 |
| C1 | C2 | 1.507850 |
| C2 | C8 | 1.336320 |
| C2 | C3 | 1.470702 |
| C3 | H27 | 1.087304 |
| C3 | C4 | 1.333905 |
| C4 | C5 | 1.496383 |
| C4 | H28 | 1.086600 |
| C5 | H29 | 1.097182 |
| C5 | C6 | 1.533496 |
| C5 | H62 | 1.095120 |
| C6 | C10 | 1.529796 |
| C6 | C7 | 1.532385 |
| C6 | C9 | 1.536860 |
| C7 | H38 | 1.093479 |
| C7 | H37 | 1.092587 |
| C7 | H36 | 1.092436 |
| C8 | H26 | 1.087048 |
| C8 | C9 | 1.500391 |
| C9 | H24 | 1.094694 |
| C9 | H25 | 1.097168 |
| C10 | H35 | 1.092870 |
| C10 | H34 | 1.093030 |
| C10 | H33 | 1.089894 |
| Li11 | N20 | 2.253356 |
| Li11 | N63 | 1.910945 |
| N12 | C13 | 1.458622 |
| N12 | C14 | 1.456440 |
| N12 | C23 | 1.455069 |
| C13 | H56 | 1.089738 |
| C13 | H57 | 1.101875 |
| C13 | H58 | 1.088966 |
| C14 | H52 | 1.103673 |
| C14 | H51 | 1.093240 |
| C14 | C15 | 1.521072 |
| C15 | H50 | 1.103312 |
| C15 | N16 | 1.456738 |
| C15 | H49 | 1.091508 |
| N16 | C18 | 1.459278 |
| N16 | C17 | 1.453908 |
| C17 | H61 | 1.102458 |
| C17 | H59 | 1.090088 |
| C17 | H60 | 1.090050 |
| C18 | H47 | 1.090332 |
| C18 | H48 | 1.102090 |
| C18 | C19 | 1.516841 |
| C19 | H46 | 1.102684 |
| C19 | H45 | 1.091403 |
| C19 | N20 | 1.459874 |
| N20 | C22 | 1.458313 |
| N20 | C21 | 1.455825 |
| C21 | H42 | 1.101658 |
| C21 | H43 | 1.089779 |
| C21 | H44 | 1.091047 |
| C22 | H39 | 1.087889 |
| C22 | H41 | 1.089812 |
| C22 | H40 | 1.102130 |
| C23 | H55 | 1.091920 |
| C23 | H53 | 1.089228 |
| C23 | H54 | 1.101678 |
| N63 | C64 | 1.451718 |
| N63 | C68 | 1.450888 |
| C64 | C75 | 1.552200 |
| C64 | C65 | 1.543086 |
| C64 | C76 | 1.530167 |
| C65 | H74 | 1.097704 |
| C65 | H73 | 1.096642 |
| C65 | C66 | 1.521819 |
| C66 | C67 | 1.521812 |
| C66 | H72 | 1.095062 |
| C66 | H71 | 1.094274 |
| C67 | H70 | 1.096121 |
| C67 | C68 | 1.545567 |
| C67 | H69 | 1.096973 |
| C68 | C77 | 1.551063 |
| C68 | C78 | 1.531871 |
| C75 | H88 | 1.092375 |
| C75 | H90 | 1.088679 |
| C75 | H89 | 1.095351 |
| C76 | H86 | 1.094905 |
| C76 | H87 | 1.093804 |
| C76 | H85 | 1.094954 |
| C77 | H84 | 1.095117 |
| C77 | H82 | 1.093302 |
| C77 | H83 | 1.088645 |
| C78 | H81 | 1.090852 |
| C78 | H80 | 1.093541 |
| C78 | H79 | 1.093103 |
Total SCF energy
| Value | Units | |
|---|---|---|
| Total Energy | -1327.92301509894196 | Eh |
| Nuclear Repulsion | 3913.00440864389384 | Eh |
| Electronic Energy | -5240.92742981004540 | Eh |
| One Electron Energy | -9585.05578433718802 | Eh |
| Two Electron Energy | 4344.12835452714262 | Eh |
| Potential Energy | -2649.13336928767376 | Eh |
| Kinetic Energy | 1321.21035418873180 | Eh |
| Virial Ratio | 2.00508069051149 |
IR spectrum / Vibrational frequencies
Selected frequency :
Population analysis
Loewdin
Mulliken atomic charges
Electrostatic moments
Charge
| 0 |
Dipole moment SCF
| NUC | ELEC | TOTAL | |
|---|---|---|---|
| x | 2.347163405 | -2.497495466 | -0.150332060 |
| y | -3.998019525 | 5.704603575 | 1.706584050 |
| z | -0.447390682 | 2.847919392 | 2.400528710 |
| μ [Debye] | 7.496178570 |
Frontier orbitals
All
Homo/Lumo range:
Final results
| Total Energy | -1327.9230151 | Eh |
| Dispersion correction | -0.06335758 | Eh |
| Final Single Point Energy | -1327.98640448 | Eh |
| Nuclear Repulsion | 3913.00440864 | Eh |
| Zero point vibrational energy | 0.82751092 | Eh |
| Total enthalpy | -1327.11695814 | Eh |
| Electronic entropy | 0 | Eh |
| Vibrational entropy | 0.06800776 | Eh |
| Rotational entropy | 0.01752848 | Eh |
| Translational entropy | 0.02102246 | Eh |
| Final entropy | 0.1065587 | Eh |
| Final Gibbs free energy | -1327.22351684 | Eh |
Report data
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